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Chemical ID: 7021243

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)O

Chemical ID:

7021243

Name [?]:

[4-[(4-hydroxybenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)O

InChi [?]:

InChI=1/C24H22N2O7/c1-30-19-11-7-17(13-22(19)32-3)24(29)33-20-10-4-15(12-21(20)31-2)14-25-26-23(28)16-5-8-18(27)9-6-16/h4-14,27H,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,21,10,16,28,32,5,29,31,15,4,18,7,22,17,27,6,30,3,14,19,8,25,11,23,24,33,26,12,2,20,9,13/E:(5,6)(8,9)/rA:33nCOCCCCCCOCCOOCCCCCCOCCNNCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₇
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.15921
Area:	716.623
Solvation:	-9.75635
Coulombic:	-75.6868

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	450.441
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.3
LogP (Chemaxon):	3.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value